Abstract
The penetration capability of drug nano-carriers (NCs) in biological hydrogels such, as mucus and tumor interstitial matrix, typically influence the efficiency of drug delivery. Therefore, understanding the effect of the physicochemical properties of drug carriers on their diffusion capability in biological hydrogels is important for the design and optimization of nano-carriers. Here, using a coarse-grained molecular dynamics model, we studied how the rigidity of NCs affected their diffusivity in biological hydrogels. The results showed that semi-elastic NCs have higher diffusivity than the hard and soft NCs. Furthermore, the affinity between the NCs and biological hydrogels and the size ratio between the hydrogel meshes and NCs also affect NC diffusivity. Further analysis revealed the mechanism that the deformation of the NCs dominates their diffusivity. These findings demonstrate that the rigidity of NCs is a key parameter in designing efficient NCs for deep penetration into biological hydrogels.
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Acknowledgements
This work was supported by the National Natural Science Foundation of China (Grands 11422215, 11272327, and 11672079) and partly supported by the Opening Fund of State Key Laboratory of Nonlinear Mechanics and the Natural Science Foundation of Zhejiang Province (Grant LQ17B030003). The computation was mainly supported by the Supercomputing Center of Chinese Academy of Sciences (SCCAS).
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Tian, F., Wang, H., Li, H. et al. Molecular simulation of diffusion of rigidity-tuned nanoparticles in biological hydrogels. Acta Mech. Sin. 35, 376–383 (2019). https://doi.org/10.1007/s10409-019-00858-x
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DOI: https://doi.org/10.1007/s10409-019-00858-x